Ac2H2Ir
Alexandria ALEXAlex-ID: agm005915554 · 空间群: P-3m1 (#164)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_1144_spg164
AcH2 AcIr
2023-07-09 22:10:39.167016
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005915554).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm005915554
data_agm005915554
_cell_length_a 4.29420
_cell_length_b 7.44398
_cell_length_c 8.21703
_cell_angle_alpha 116.92272
_cell_angle_beta 105.14715
_cell_angle_gamma 90.00000
_cell_volume 223.91388
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac1 Ac 0.87171 0.70477 0.74343 1.00000
Ac2 Ac 0.12829 0.29523 0.25657 1.00000
Ac3 Ac 0.62822 0.79519 0.25643 1.00000
Ac4 Ac 0.37178 0.20481 0.74357 1.00000
H1 H 0.94353 0.10979 0.88706 1.00000
H2 H 0.05647 0.89021 0.11294 1.00000
H3 H 0.55652 0.39021 0.11303 1.00000
H4 H 0.44348 0.60979 0.88697 1.00000
Ir1 Ir 0.75002 0.24995 0.50004 1.00000
Ir2 Ir 0.24998 0.75005 0.49996 1.00000
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